(3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

C118H189N21O23 — CID 159792661

About (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

(3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (PubChem CID 159792661) has the molecular formula C118H189N21O23 and a molecular weight of 2269.93 g/mol. Its IUPAC name is (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

Molecular Properties

• Compound Name: (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• PubChem CID: 159792661
• Molecular Formula: C118H189N21O23
• Molecular Weight: 2269.93 g/mol
• Exact Mass: 2268.43
• IUPAC Name: (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)CC(Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)NCC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC(CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C[C@H](C)CCCCN
• InChI: InChI=1S/C69H105N15O15.C49H84N6O8/c1-38(2)28-44(62(71)94)33-56(88)52(18-12-26-77-69(74)75)81-63(95)45(30-42-20-22-48(87)23-21-42)34-57(89)51(17-9-10-24-70)80-64(96)46(36-60(92)93)35-59(91)61(40(5)85)83-65(97)54(31-47-37-78-50-16-8-7-15-49(47)50)82-66(98)55-19-13-27-84(55)67(99)43(14-11-25-76-68(72)73)32-58(90)53(29-39(3)4)79-41(6)86;1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-47(61)53-36-41(57)28-30-48(62)54-43(34-38-23-26-40(56)27-24-38)45(59)35-39(25-29-46(52)60)49(63)55-42(21-17-19-32-51)44(58)33-37(2)20-16-18-31-50/h7-8,15-16,20-23,37-40,43-46,51-55,61,78,85,87H,9-14,17-19,24-36,70H2,1-6H3,(H2,71,94)(H,79,86)(H,80,96)(H,81,95)(H,82,98)(H,83,97)(H,92,93)(H4,72,73,76)(H4,74,75,77);23-24,26-27,37,39,42-43,56H,3-22,25,28-36,50-51H2,1-2H3,(H2,52,60)(H,53,61)(H,54,62)(H,55,63)/t40-,43-,44-,45?,46+,51+,52+,53+,54+,55+,61+;37-,39?,42+,43+/m11/s1
• InChIKey: NITMEDFZWXQWLX-CHITXPLKSA-N
• XLogP: 7.61
• TPSA: 779.42 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 27
• Rotatable Bonds: 87
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2269.93
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The IUPAC name of (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (CID 159792661) is (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

What is the SMILES notation for (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The canonical SMILES for (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is CC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)CC(Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)NCC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC(CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C[C@H](C)CCCCN.

What is the InChIKey of (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The InChIKey is NITMEDFZWXQWLX-CHITXPLKSA-N. The full InChI is InChI=1S/C69H105N15O15.C49H84N6O8/c1-38(2)28-44(62(71)94)33-56(88)52(18-12-26-77-69(74)75)81-63(95)45(30-42-20-22-48(87)23-21-42)34-57(89)51(17-9-10-24-70)80-64(96)46(36-60(92)93)35-59(91)61(40(5)85)83-65(97)54(31-47-37-78-50-16-8-7-15-49(47)50)82-66(98)55-19-13-27-84(55)67(99)43(14-11-25-76-68(72)73)32-58(90)53(29-39(3)4)79-41(6)86;1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-47(61)53-36-41(57)28-30-48(62)54-43(34-38-23-26-40(56)27-24-38)45(59)35-39(25-29-46(52)60)49(63)55-42(21-17-19-32-51)44(58)33-37(2)20-16-18-31-50/h7-8,15-16,20-23,37-40,43-46,51-55,61,78,85,87H,9-14,17-19,24-36,70H2,1-6H3,(H2,71,94)(H,79,86)(H,80,96)(H,81,95)(H,82,98)(H,83,97)(H,92,93)(H4,72,73,76)(H4,74,75,77);23-24,26-27,37,39,42-43,56H,3-22,25,28-36,50-51H2,1-2H3,(H2,52,60)(H,53,61)(H,54,62)(H,55,63)/t40-,43-,44-,45?,46+,51+,52+,53+,54+,55+,61+;37-,39?,42+,43+/m11/s1.

What are the key properties of (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

(3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide has a molecular weight of 2269.93 g/mol, XLogP of 7.61, 87 rotatable bonds, 22 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R)-6-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is sourced from PubChem (CID 159792661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).