(3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

C113H188N22O24S — CID 160895823

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

(3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (PubChem CID 160895823) has the molecular formula C113H188N22O24S and a molecular weight of 2270.94 g/mol. Its IUPAC name is (3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

Molecular Properties

• Compound Name: (3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• PubChem CID: 160895823
• Molecular Formula: C113H188N22O24S
• Molecular Weight: 2270.94 g/mol
• Exact Mass: 2269.39
• IUPAC Name: (3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• SMILES: CC(C)C[C@H](CC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](CC(=O)C(CCCCN)NC(=O)C(CC(=O)O)CC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCCCN)[C@@H](C)O)Cc1ccc(O)cc1)C(N)=O.CCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)CC
• InChI: InChI=1S/C69H113N17O15.C44H75N5O9S/c1-39(2)28-45(61(72)95)32-55(89)51(17-12-26-79-69(75)76)82-63(97)46(30-43-19-21-49(88)22-20-43)33-56(90)50(16-8-10-24-71)81-64(98)47(35-59(93)94)34-58(92)60(42(6)87)85-65(99)53(36-48-37-77-38-80-48)84-66(100)54-18-13-27-86(54)67(101)44(15-11-25-78-68(73)74)31-57(91)52(29-40(3)4)83-62(96)41(5)14-7-9-23-70;1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-30-59(57,58)47-33-37(51)26-28-43(55)48-39(31-34-21-24-36(50)25-22-34)41(53)32-35(23-27-42(46)54)44(56)49-38(40(52)4-2)20-17-18-29-45/h19-22,37-42,44-47,50-54,60,87-88H,7-18,23-36,70-71H2,1-6H3,(H2,72,95)(H,77,80)(H,81,98)(H,82,97)(H,83,96)(H,84,100)(H,85,99)(H,93,94)(H4,73,74,78)(H4,75,76,79);21-22,24-25,35,38-39,47,50H,3-20,23,26-33,45H2,1-2H3,(H2,46,54)(H,48,55)(H,49,56)/t41-,42+,44+,45+,46+,47?,50?,51?,52-,53?,54+,60?;35-,38+,39+/m01/s1
• InChIKey: SOWBFTHOPJMWPH-AMOGLCLUSA-N
• XLogP: 5.65
• TPSA: 809.38 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 29
• Rotatable Bonds: 89
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2270.94
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	29

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,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The IUPAC name of (3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (CID 160895823) is (3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

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

The canonical SMILES for (3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is CC(C)C[C@H](CC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](CC(=O)C(CCCCN)NC(=O)C(CC(=O)O)CC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCCCN)[C@@H](C)O)Cc1ccc(O)cc1)C(N)=O.CCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)CC.

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

The InChIKey is SOWBFTHOPJMWPH-AMOGLCLUSA-N. The full InChI is InChI=1S/C69H113N17O15.C44H75N5O9S/c1-39(2)28-45(61(72)95)32-55(89)51(17-12-26-79-69(75)76)82-63(97)46(30-43-19-21-49(88)22-20-43)33-56(90)50(16-8-10-24-71)81-64(98)47(35-59(93)94)34-58(92)60(42(6)87)85-65(99)53(36-48-37-77-38-80-48)84-66(100)54-18-13-27-86(54)67(101)44(15-11-25-78-68(73)74)31-57(91)52(29-40(3)4)83-62(96)41(5)14-7-9-23-70;1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-30-59(57,58)47-33-37(51)26-28-43(55)48-39(31-34-21-24-36(50)25-22-34)41(53)32-35(23-27-42(46)54)44(56)49-38(40(52)4-2)20-17-18-29-45/h19-22,37-42,44-47,50-54,60,87-88H,7-18,23-36,70-71H2,1-6H3,(H2,72,95)(H,77,80)(H,81,98)(H,82,97)(H,83,96)(H,84,100)(H,85,99)(H,93,94)(H4,73,74,78)(H4,75,76,79);21-22,24-25,35,38-39,47,50H,3-20,23,26-33,45H2,1-2H3,(H2,46,54)(H,48,55)(H,49,56)/t41-,42+,44+,45+,46+,47?,50?,51?,52-,53?,54+,60?;35-,38+,39+/m01/s1.

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

(3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide has a molecular weight of 2270.94 g/mol, XLogP of 5.65, 89 rotatable bonds, 22 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-3-[[(2R)-9-amino-1-[[(7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[2-[[(2R)-1-[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[5-(hexadecylsulfonylamino)-4-oxopentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is sourced from PubChem (CID 160895823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).