(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

C57H71N15O8 — CID 162674529

IUPAC(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCc1cccnc1)C(N)=O
InChIInChI=1S/C57H71N15O8/c58-48(73)33-44(50(59)75)70-51(76)42(15-7-27-65-56(60)61)68-54(79)47-17-9-29-72(47)55(80)43(16-8-28-66-57(62)63)69-53(78)46(31-35-18-22-40(23-19-35)38-11-2-1-3-12-38)71-52(77)45(67-49(74)25-21-36-10-6-26-64-34-36)32-37-20-24-39-13-4-5-14-41(39)30-37/h1-6,10-14,18-20,22-24,26,30,34,42-47H,7-9,15-17,21,25,27-29,31-33H2,(H2,58,73)(H2,59,75)(H,67,74)(H,68,79)(H,69,78)(H,70,76)(H,71,77)(H4,60,61,65)(H4,62,63,66)/t42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyNHGFIVRJXHRKQA-FQEQRRFLSA-N
MW1094.29 g/mol
LogP0.20
Rot. Bonds29

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (PubChem CID 162674529) has the molecular formula C57H71N15O8 and a molecular weight of 1094.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
PubChem CID162674529
Molecular FormulaC57H71N15O8
Molecular Weight1094.29 g/mol
Exact Mass1093.56
IUPAC Name(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCc1cccnc1)C(N)=O
InChIInChI=1S/C57H71N15O8/c58-48(73)33-44(50(59)75)70-51(76)42(15-7-27-65-56(60)61)68-54(79)47-17-9-29-72(47)55(80)43(16-8-28-66-57(62)63)69-53(78)46(31-35-18-22-40(23-19-35)38-11-2-1-3-12-38)71-52(77)45(67-49(74)25-21-36-10-6-26-64-34-36)32-37-20-24-39-13-4-5-14-41(39)30-37/h1-6,10-14,18-20,22-24,26,30,34,42-47H,7-9,15-17,21,25,27-29,31-33H2,(H2,58,73)(H2,59,75)(H,67,74)(H,68,79)(H,69,78)(H,70,76)(H,71,77)(H4,60,61,65)(H4,62,63,66)/t42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyNHGFIVRJXHRKQA-FQEQRRFLSA-N
XLogP0.20
TPSA393.68 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.29
LogP ≤ 50.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (CID 162674529) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is NC(=O)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCc1cccnc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
The InChIKey is NHGFIVRJXHRKQA-FQEQRRFLSA-N. The full InChI is InChI=1S/C57H71N15O8/c58-48(73)33-44(50(59)75)70-51(76)42(15-7-27-65-56(60)61)68-54(79)47-17-9-29-72(47)55(80)43(16-8-28-66-57(62)63)69-53(78)46(31-35-18-22-40(23-19-35)38-11-2-1-3-12-38)71-52(77)45(67-49(74)25-21-36-10-6-26-64-34-36)32-37-20-24-39-13-4-5-14-41(39)30-37/h1-6,10-14,18-20,22-24,26,30,34,42-47H,7-9,15-17,21,25,27-29,31-33H2,(H2,58,73)(H2,59,75)(H,67,74)(H,68,79)(H,69,78)(H,70,76)(H,71,77)(H4,60,61,65)(H4,62,63,66)/t42-,43-,44-,45-,46-,47-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide has a molecular weight of 1094.29 g/mol, XLogP of 0.20, 29 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-3-naphthalen-2-yl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is sourced from PubChem (CID 162674529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).