(3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid

C49H67N13O9 — CID 10170268

IUPAC(3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(N2CCC(NC(=O)[C@@H](N)CC(=O)O)(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(N)=O)CC2)c1
InChIInChI=1S/C49H67N13O9/c1-71-33-14-9-13-32(27-33)62-23-19-49(20-24-62,61-43(66)35(51)28-41(63)64)47(70)60-39(25-30-11-3-2-4-12-30)45(68)58-38(18-10-22-55-48(53)54)44(67)59-40(26-31-29-56-36-16-6-5-15-34(31)36)46(69)57-37(42(52)65)17-7-8-21-50/h2-6,9,11-16,27,29,35,37-40,56H,7-8,10,17-26,28,50-51H2,1H3,(H2,52,65)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,61,66)(H,63,64)(H4,53,54,55)/t35-,37-,38-,39+,40-/m0/s1
InChIKeyCWGHSQSDWNXTHP-SFWHKFGKSA-N
MW982.16 g/mol
LogP-0.47
Rot. Bonds27

About (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid (PubChem CID 10170268) has the molecular formula C49H67N13O9 and a molecular weight of 982.16 g/mol. Its IUPAC name is (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid
PubChem CID10170268
Molecular FormulaC49H67N13O9
Molecular Weight982.16 g/mol
Exact Mass981.52
IUPAC Name(3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(N2CCC(NC(=O)[C@@H](N)CC(=O)O)(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(N)=O)CC2)c1
InChIInChI=1S/C49H67N13O9/c1-71-33-14-9-13-32(27-33)62-23-19-49(20-24-62,61-43(66)35(51)28-41(63)64)47(70)60-39(25-30-11-3-2-4-12-30)45(68)58-38(18-10-22-55-48(53)54)44(67)59-40(26-31-29-56-36-16-6-5-15-34(31)36)46(69)57-37(42(52)65)17-7-8-21-50/h2-6,9,11-16,27,29,35,37-40,56H,7-8,10,17-26,28,50-51H2,1H3,(H2,52,65)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,61,66)(H,63,64)(H4,53,54,55)/t35-,37-,38-,39+,40-/m0/s1
InChIKeyCWGHSQSDWNXTHP-SFWHKFGKSA-N
XLogP-0.47
TPSA370.59 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.16
LogP ≤ 5-0.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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'}

Analyze (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide
CID 21350666
(3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid
CID 10306713
(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 175737478
N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 59077875
2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18251232
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 10079604
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
CID 10701654
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175714654
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175811941
2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanamide
CID 74407852
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
CID 53326989
4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10056049

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid (CID 10170268) is (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid is COc1cccc(N2CCC(NC(=O)[C@@H](N)CC(=O)O)(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(N)=O)CC2)c1.
What is the InChIKey of (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is CWGHSQSDWNXTHP-SFWHKFGKSA-N. The full InChI is InChI=1S/C49H67N13O9/c1-71-33-14-9-13-32(27-33)62-23-19-49(20-24-62,61-43(66)35(51)28-41(63)64)47(70)60-39(25-30-11-3-2-4-12-30)45(68)58-38(18-10-22-55-48(53)54)44(67)59-40(26-31-29-56-36-16-6-5-15-34(31)36)46(69)57-37(42(52)65)17-7-8-21-50/h2-6,9,11-16,27,29,35,37-40,56H,7-8,10,17-26,28,50-51H2,1H3,(H2,52,65)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,61,66)(H,63,64)(H4,53,54,55)/t35-,37-,38-,39+,40-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 982.16 g/mol, XLogP of -0.47, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10170268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).