(3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea

C113H171N19O37S2 — CID 160543459

About (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea

(3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea (PubChem CID 160543459) has the molecular formula C113H171N19O37S2 and a molecular weight of 2455.87 g/mol. Its IUPAC name is (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea.

Molecular Properties

• Compound Name: (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea
• PubChem CID: 160543459
• Molecular Formula: C113H171N19O37S2
• Molecular Weight: 2455.87 g/mol
• Exact Mass: 2454.18
• IUPAC Name: (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea
• SMILES: [2H]C(=O)OCCSSC[C@@H](NC(=O)[C@@H](CC(=O)O)CC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CC(=O)O)NC(=O)CC[C@@H](CC(=O)CON=Cc1ccc(C(C)=O)cc1)C(=O)O)C(=O)O.[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1.[2H]CC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C.[2H]CC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NCC)C(C)C
• InChI: InChI=1S/C43H57N7O20S2.C31H45N5O8.C24H40N4O6.C15H29N3O3/c1-23(52)25-6-4-24(5-7-25)19-47-70-20-29(53)13-27(41(65)66)8-9-35(56)48-30(17-37(59)60)33(54)14-26(3-2-10-46-43(44)45)39(63)49-31(18-38(61)62)34(55)15-28(16-36(57)58)40(64)50-32(42(67)68)21-72-71-12-11-69-22-51;1-20(2)28(35-26(39)9-5-4-6-15-36-27(40)16-21(3)30(36)42)25(38)17-23(8-7-14-33-31(32)43)29(41)34-24-12-10-22(11-13-24)18-44-19-37;1-15(2)22(19(30)14-18(17(4)29)9-8-11-26-24(25)34)27-20(31)10-6-5-7-12-28-21(32)13-16(3)23(28)33;1-5-17-14(10(2)3)13(20)9-12(11(4)19)7-6-8-18-15(16)21/h4-7,19,22,26-28,30-32H,2-3,8-18,20-21H2,1H3,(H,48,56)(H,49,63)(H,50,64)(H,57,58)(H,59,60)(H,61,62)(H,65,66)(H,67,68)(H4,44,45,46);10-13,19-21,23,28H,4-9,14-18H2,1-3H3,(H,34,41)(H,35,39)(H3,32,33,43);15-16,18,22H,5-14H2,1-4H3,(H,27,31)(H3,25,26,34);10,12,14,17H,5-9H2,1-4H3,(H3,16,18,21)/t26-,27-,28+,30+,31+,32+;21?,23-,28+;16?,18-,22+;12-,14+/m0111/s1/i22D;19D;2*4D
• InChIKey: QXCGNMKJZKLTTN-SDLWVKFISA-N
• XLogP: 4.75
• TPSA: 905.47 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 87
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2455.87
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea?

The IUPAC name of (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea (CID 160543459) is (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea.

What is the SMILES notation for (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea?

The canonical SMILES for (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea is [2H]C(=O)OCCSSC[C@@H](NC(=O)[C@@H](CC(=O)O)CC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CC(=O)O)NC(=O)CC[C@@H](CC(=O)CON=Cc1ccc(C(C)=O)cc1)C(=O)O)C(=O)O.[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1.[2H]CC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C.[2H]CC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NCC)C(C)C.

What is the InChIKey of (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea?

The InChIKey is QXCGNMKJZKLTTN-SDLWVKFISA-N. The full InChI is InChI=1S/C43H57N7O20S2.C31H45N5O8.C24H40N4O6.C15H29N3O3/c1-23(52)25-6-4-24(5-7-25)19-47-70-20-29(53)13-27(41(65)66)8-9-35(56)48-30(17-37(59)60)33(54)14-26(3-2-10-46-43(44)45)39(63)49-31(18-38(61)62)34(55)15-28(16-36(57)58)40(64)50-32(42(67)68)21-72-71-12-11-69-22-51;1-20(2)28(35-26(39)9-5-4-6-15-36-27(40)16-21(3)30(36)42)25(38)17-23(8-7-14-33-31(32)43)29(41)34-24-12-10-22(11-13-24)18-44-19-37;1-15(2)22(19(30)14-18(17(4)29)9-8-11-26-24(25)34)27-20(31)10-6-5-7-12-28-21(32)13-16(3)23(28)33;1-5-17-14(10(2)3)13(20)9-12(11(4)19)7-6-8-18-15(16)21/h4-7,19,22,26-28,30-32H,2-3,8-18,20-21H2,1H3,(H,48,56)(H,49,63)(H,50,64)(H,57,58)(H,59,60)(H,61,62)(H,65,66)(H,67,68)(H4,44,45,46);10-13,19-21,23,28H,4-9,14-18H2,1-3H3,(H,34,41)(H,35,39)(H3,32,33,43);15-16,18,22H,5-14H2,1-4H3,(H,27,31)(H3,25,26,34);10,12,14,17H,5-9H2,1-4H3,(H3,16,18,21)/t26-,27-,28+,30+,31+,32+;21?,23-,28+;16?,18-,22+;12-,14+/m0111/s1/i22D;19D;2*4D.

What are the key properties of (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea?

(3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea has a molecular weight of 2455.87 g/mol, XLogP of 4.75, 87 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-[[(2S,5R)-5-[[(4S)-7-[(4-acetylphenyl)methylideneamino]oxy-4-carboxy-6-oxoheptanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1S)-1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]carbamoyl]-4-oxooctanedioic acid;N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;[(4R,7S)-4-(2-deuterioacetyl)-7-(ethylamino)-8-methyl-6-oxononyl]urea is sourced from PubChem (CID 160543459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).