4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid

C60H100N12O13S2 — CID 165002082

IUPAC4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(CC(=O)C(CCCCN)NC(=O)C(C)CC(=O)C(CC(C)C)NC(=O)C(CCCCN)CC(=O)c1cc(S)cc(S)c1)C(=O)NC(C)C(=O)CC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCC(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C60H100N12O13S2/c1-34(2)24-41(59(85)68-37(6)49(74)29-38(14-7-10-20-61)57(83)71-44(17-13-23-67-60(65)66)48(73)18-19-53(78)69-47(55(64)81)33-54(79)80)31-52(77)45(16-9-12-22-63)70-56(82)36(5)26-51(76)46(25-35(3)4)72-58(84)39(15-8-11-21-62)30-50(75)40-27-42(86)32-43(87)28-40/h27-28,32,34-39,41,44-47,86-87H,7-26,29-31,33,61-63H2,1-6H3,(H2,64,81)(H,68,85)(H,69,78)(H,70,82)(H,71,83)(H,72,84)(H,79,80)(H4,65,66,67)
InChIKeyIOZRSVMQCOGPAI-UHFFFAOYSA-N
MW1261.66 g/mol
LogP2.49
Rot. Bonds48

About 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid

4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid (PubChem CID 165002082) has the molecular formula C60H100N12O13S2 and a molecular weight of 1261.66 g/mol. Its IUPAC name is 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid
PubChem CID165002082
Molecular FormulaC60H100N12O13S2
Molecular Weight1261.66 g/mol
Exact Mass1260.70
IUPAC Name4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(CC(=O)C(CCCCN)NC(=O)C(C)CC(=O)C(CC(C)C)NC(=O)C(CCCCN)CC(=O)c1cc(S)cc(S)c1)C(=O)NC(C)C(=O)CC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCC(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C60H100N12O13S2/c1-34(2)24-41(59(85)68-37(6)49(74)29-38(14-7-10-20-61)57(83)71-44(17-13-23-67-60(65)66)48(73)18-19-53(78)69-47(55(64)81)33-54(79)80)31-52(77)45(16-9-12-22-63)70-56(82)36(5)26-51(76)46(25-35(3)4)72-58(84)39(15-8-11-21-62)30-50(75)40-27-42(86)32-43(87)28-40/h27-28,32,34-39,41,44-47,86-87H,7-26,29-31,33,61-63H2,1-6H3,(H2,64,81)(H,68,85)(H,69,78)(H,70,82)(H,71,83)(H,72,84)(H,79,80)(H4,65,66,67)
InChIKeyIOZRSVMQCOGPAI-UHFFFAOYSA-N
XLogP2.49
TPSA453.70 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds48
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.66
LogP ≤ 52.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
CID 58071031
N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 159785736
N-[(2S)-6-amino-1-[[(5R,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 159785726
(2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide
CID 159570543
N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide
CID 58528467
(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58528333
(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide
CID 158301909
(2R)-N-[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]-2-[(3S)-6-(diaminomethylideneamino)-3-[[(2S,3R)-3-hydroxy-2-methylbutanoyl]amino]-2-oxohexyl]pentanediamide
CID 58528542
(2R,5S)-2-(4-aminobutyl)-5-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-hydroxypropyl)-7-methyl-4-oxooctanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-N-[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-8-(diaminomethylideneamino)-4-oxooctanamide
CID 58528383
(2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide
CID 58528502
(3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid
CID 58538250
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid
CID 58071102

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid (CID 165002082) is 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid is CC(C)CC(CC(=O)C(CCCCN)NC(=O)C(C)CC(=O)C(CC(C)C)NC(=O)C(CCCCN)CC(=O)c1cc(S)cc(S)c1)C(=O)NC(C)C(=O)CC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCC(=O)NC(CC(=O)O)C(N)=O.
What is the InChIKey of 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid?
The InChIKey is IOZRSVMQCOGPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H100N12O13S2/c1-34(2)24-41(59(85)68-37(6)49(74)29-38(14-7-10-20-61)57(83)71-44(17-13-23-67-60(65)66)48(73)18-19-53(78)69-47(55(64)81)33-54(79)80)31-52(77)45(16-9-12-22-63)70-56(82)36(5)26-51(76)46(25-35(3)4)72-58(84)39(15-8-11-21-62)30-50(75)40-27-42(86)32-43(87)28-40/h27-28,32,34-39,41,44-47,86-87H,7-26,29-31,33,61-63H2,1-6H3,(H2,64,81)(H,68,85)(H,69,78)(H,70,82)(H,71,83)(H,72,84)(H,79,80)(H4,65,66,67).
What are the key properties of 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid?
4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1261.66 g/mol, XLogP of 2.49, 48 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 165002082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).