(3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

C111H186N18O24S2 — CID 158649769

About (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

(3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (PubChem CID 158649769) has the molecular formula C111H186N18O24S2 and a molecular weight of 2220.94 g/mol. Its IUPAC name is (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

Molecular Properties

• Compound Name: (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• PubChem CID: 158649769
• Molecular Formula: C111H186N18O24S2
• Molecular Weight: 2220.94 g/mol
• Exact Mass: 2219.33
• IUPAC Name: (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=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.CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCCCN)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](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
• InChI: InChI=1S/C64H107N13O16S.C47H79N5O8S/c1-36(2)28-41(56(67)86)31-51(81)46(16-12-25-70-64(68)69)72-58(88)42(30-40-18-20-44(80)21-19-40)32-52(82)45(15-9-11-24-66)71-59(89)43(34-54(84)85)33-53(83)55(39(6)79)76-60(90)47(22-27-94-7)73-61(91)49(35-78)75-62(92)50-17-13-26-77(50)63(93)48(29-37(3)4)74-57(87)38(5)14-8-10-23-65;1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-45(58)50-39(30-32-61-3)42(55)27-29-46(59)51-40(33-35-22-25-37(53)26-23-35)43(56)34-36(24-28-44(49)57)47(60)52-38(41(54)5-2)20-18-19-31-48/h18-21,36-39,41-43,45-50,55,78-80H,8-17,22-35,65-66H2,1-7H3,(H2,67,86)(H,71,89)(H,72,88)(H,73,91)(H,74,87)(H,75,92)(H,76,90)(H,84,85)(H4,68,69,70);22-23,25-26,36,38-40,53H,4-21,24,27-34,48H2,1-3H3,(H2,49,57)(H,50,58)(H,51,59)(H,52,60)/t38-,39+,41+,42+,43-,45-,46-,47-,48-,49-,50+,55-;36-,38+,39+,40+/m01/s1
• InChIKey: IBKCGJLLMJYUOI-ZAXRUIBISA-N
• XLogP: 6.61
• TPSA: 731.49 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 87
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.94
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	21
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,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The IUPAC name of (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (CID 158649769) is (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

What is the SMILES notation for (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The canonical SMILES for (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=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.CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCCCN)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](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.

What is the InChIKey of (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The InChIKey is IBKCGJLLMJYUOI-ZAXRUIBISA-N. The full InChI is InChI=1S/C64H107N13O16S.C47H79N5O8S/c1-36(2)28-41(56(67)86)31-51(81)46(16-12-25-70-64(68)69)72-58(88)42(30-40-18-20-44(80)21-19-40)32-52(82)45(15-9-11-24-66)71-59(89)43(34-54(84)85)33-53(83)55(39(6)79)76-60(90)47(22-27-94-7)73-61(91)49(35-78)75-62(92)50-17-13-26-77(50)63(93)48(29-37(3)4)74-57(87)38(5)14-8-10-23-65;1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-45(58)50-39(30-32-61-3)42(55)27-29-46(59)51-40(33-35-22-25-37(53)26-23-35)43(56)34-36(24-28-44(49)57)47(60)52-38(41(54)5-2)20-18-19-31-48/h18-21,36-39,41-43,45-50,55,78-80H,8-17,22-35,65-66H2,1-7H3,(H2,67,86)(H,71,89)(H,72,88)(H,73,91)(H,74,87)(H,75,92)(H,76,90)(H,84,85)(H4,68,69,70);22-23,25-26,36,38-40,53H,4-21,24,27-34,48H2,1-3H3,(H2,49,57)(H,50,58)(H,51,59)(H,52,60)/t38-,39+,41+,42+,43-,45-,46-,47-,48-,49-,50+,55-;36-,38+,39+,40+/m01/s1.

What are the key properties of (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

(3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide has a molecular weight of 2220.94 g/mol, XLogP of 6.61, 87 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R)-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]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is sourced from PubChem (CID 158649769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).