(3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid

C49H75N9O15 — CID 161450539

IUPAC(3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N[C@@H](C)C(=O)CCC(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C49H75N9O15/c1-27(2)17-30(47(70)55-28(3)38(60)11-14-45(67)58-16-6-8-37(58)42(64)18-29(49(72)73)7-4-5-15-50)19-41(63)36(22-32-24-52-26-54-32)57-48(71)31(21-46(68)69)20-40(62)34(9-12-43(51)65)56-44(66)13-10-39(61)35-23-33(59)25-53-35/h24,26-31,33-37,53,59H,4-23,25,50H2,1-3H3,(H2,51,65)(H,52,54)(H,55,70)(H,56,66)(H,57,71)(H,68,69)(H,72,73)/t28-,29+,30+,31-,33+,34-,35-,36-,37-/m0/s1
InChIKeyWALYDAZAIVSTRD-YAOYKVKVSA-N
MW1030.19 g/mol
LogP-0.44
Rot. Bonds36

About (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid

(3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid (PubChem CID 161450539) has the molecular formula C49H75N9O15 and a molecular weight of 1030.19 g/mol. Its IUPAC name is (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid.

Molecular Properties

Compound Name(3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid
PubChem CID161450539
Molecular FormulaC49H75N9O15
Molecular Weight1030.19 g/mol
Exact Mass1029.54
IUPAC Name(3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N[C@@H](C)C(=O)CCC(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C49H75N9O15/c1-27(2)17-30(47(70)55-28(3)38(60)11-14-45(67)58-16-6-8-37(58)42(64)18-29(49(72)73)7-4-5-15-50)19-41(63)36(22-32-24-52-26-54-32)57-48(71)31(21-46(68)69)20-40(62)34(9-12-43(51)65)56-44(66)13-10-39(61)35-23-33(59)25-53-35/h24,26-31,33-37,53,59H,4-23,25,50H2,1-3H3,(H2,51,65)(H,52,54)(H,55,70)(H,56,66)(H,57,71)(H,68,69)(H,72,73)/t28-,29+,30+,31-,33+,34-,35-,36-,37-/m0/s1
InChIKeyWALYDAZAIVSTRD-YAOYKVKVSA-N
XLogP-0.44
TPSA397.61 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid with MolForge

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Related Compounds

(2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid
CID 157471684
(3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid
CID 162012195
(2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid
CID 160543279
(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid
CID 158813494
(2R,5S)-N-[(4R)-4-[[(2S)-6-[(2S)-2-[(3R)-3-acetyl-5-methylhexanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-6-methyl-2-oxoheptyl]-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid;bis((2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexanoic acid)
CID 160881517
(2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid
CID 159837233
(4R)-4-acetyl-6-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-6-oxohexanoic acid
CID 161031421
(2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide
CID 158846917
(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid
CID 158813493
(2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159386934
(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159386935
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 25120091

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid?
The IUPAC name of (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid (CID 161450539) is (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid.
What is the SMILES notation for (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid?
The canonical SMILES for (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid is CC(C)C[C@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N[C@@H](C)C(=O)CCC(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid?
The InChIKey is WALYDAZAIVSTRD-YAOYKVKVSA-N. The full InChI is InChI=1S/C49H75N9O15/c1-27(2)17-30(47(70)55-28(3)38(60)11-14-45(67)58-16-6-8-37(58)42(64)18-29(49(72)73)7-4-5-15-50)19-41(63)36(22-32-24-52-26-54-32)57-48(71)31(21-46(68)69)20-40(62)34(9-12-43(51)65)56-44(66)13-10-39(61)35-23-33(59)25-53-35/h24,26-31,33-37,53,59H,4-23,25,50H2,1-3H3,(H2,51,65)(H,52,54)(H,55,70)(H,56,66)(H,57,71)(H,68,69)(H,72,73)/t28-,29+,30+,31-,33+,34-,35-,36-,37-/m0/s1.
What are the key properties of (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid?
(3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid has a molecular weight of 1030.19 g/mol, XLogP of -0.44, 36 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-9-amino-3-[[(2S,5R)-5-[[(2S)-6-[(2S)-2-[(3R)-7-amino-3-carboxyheptanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid is sourced from PubChem (CID 161450539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).