(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C46H62N14O9S — CID 71717649

IUPAC(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1csc(-c2ccccn2)n1)C(=O)O
InChIInChI=1S/C46H62N14O9S/c1-25(2)37(45(68)69)59-42(66)35-16-10-20-60(35)44(67)33(22-36(48)61)57-39(63)30(15-9-19-52-46(49)50)54-38(62)29(13-5-7-17-47)55-40(64)32(21-26-23-53-28-12-4-3-11-27(26)28)56-41(65)34-24-70-43(58-34)31-14-6-8-18-51-31/h3-4,6,8,11-12,14,18,23-25,29-30,32-33,35,37,53H,5,7,9-10,13,15-17,19-22,47H2,1-2H3,(H2,48,61)(H,54,62)(H,55,64)(H,56,65)(H,57,63)(H,59,66)(H,68,69)(H4,49,50,52)/t29-,30+,32-,33+,35-,37-/m0/s1
InChIKeyVJXIEQQCPZRGCS-OLLWPXSYSA-N
MW987.16 g/mol
LogP-0.24
Rot. Bonds26

About (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 71717649) has the molecular formula C46H62N14O9S and a molecular weight of 987.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID71717649
Molecular FormulaC46H62N14O9S
Molecular Weight987.16 g/mol
Exact Mass986.45
IUPAC Name(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1csc(-c2ccccn2)n1)C(=O)O
InChIInChI=1S/C46H62N14O9S/c1-25(2)37(45(68)69)59-42(66)35-16-10-20-60(35)44(67)33(22-36(48)61)57-39(63)30(15-9-19-52-46(49)50)54-38(62)29(13-5-7-17-47)55-40(64)32(21-26-23-53-28-12-4-3-11-27(26)28)56-41(65)34-24-70-43(58-34)31-14-6-8-18-51-31/h3-4,6,8,11-12,14,18,23-25,29-30,32-33,35,37,53H,5,7,9-10,13,15-17,19-22,47H2,1-2H3,(H2,48,61)(H,54,62)(H,55,64)(H,56,65)(H,57,63)(H,59,66)(H,68,69)(H4,49,50,52)/t29-,30+,32-,33+,35-,37-/m0/s1
InChIKeyVJXIEQQCPZRGCS-OLLWPXSYSA-N
XLogP-0.24
TPSA378.19 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.16
LogP ≤ 5-0.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

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 (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 71717649) is (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1csc(-c2ccccn2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is VJXIEQQCPZRGCS-OLLWPXSYSA-N. The full InChI is InChI=1S/C46H62N14O9S/c1-25(2)37(45(68)69)59-42(66)35-16-10-20-60(35)44(67)33(22-36(48)61)57-39(63)30(15-9-19-52-46(49)50)54-38(62)29(13-5-7-17-47)55-40(64)32(21-26-23-53-28-12-4-3-11-27(26)28)56-41(65)34-24-70-43(58-34)31-14-6-8-18-51-31/h3-4,6,8,11-12,14,18,23-25,29-30,32-33,35,37,53H,5,7,9-10,13,15-17,19-22,47H2,1-2H3,(H2,48,61)(H,54,62)(H,55,64)(H,56,65)(H,57,63)(H,59,66)(H,68,69)(H4,49,50,52)/t29-,30+,32-,33+,35-,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 987.16 g/mol, XLogP of -0.24, 26 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-pyridin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 71717649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).