(2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C37H60N10O8 — CID 10628999

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCCC1
InChIInChI=1S/C37H60N10O8/c38-19-9-6-14-25(39)30(49)43-26(15-10-20-42-36(40)41)31(50)46-37(17-7-1-2-8-18-37)35(55)45-28(23-48)33(52)47-21-11-16-29(47)32(51)44-27(34(53)54)22-24-12-4-3-5-13-24/h3-5,12-13,25-29,48H,1-2,6-11,14-23,38-39H2,(H,43,49)(H,44,51)(H,45,55)(H,46,50)(H,53,54)(H4,40,41,42)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyNMOOZWKOIFRZQS-ZIUUJSQJSA-N
MW772.95 g/mol
LogP-1.53
Rot. Bonds21

About (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 10628999) has the molecular formula C37H60N10O8 and a molecular weight of 772.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID10628999
Molecular FormulaC37H60N10O8
Molecular Weight772.95 g/mol
Exact Mass772.46
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCCC1
InChIInChI=1S/C37H60N10O8/c38-19-9-6-14-25(39)30(49)43-26(15-10-20-42-36(40)41)31(50)46-37(17-7-1-2-8-18-37)35(55)45-28(23-48)33(52)47-21-11-16-29(47)32(51)44-27(34(53)54)22-24-12-4-3-5-13-24/h3-5,12-13,25-29,48H,1-2,6-11,14-23,38-39H2,(H,43,49)(H,44,51)(H,45,55)(H,46,50)(H,53,54)(H4,40,41,42)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyNMOOZWKOIFRZQS-ZIUUJSQJSA-N
XLogP-1.53
TPSA310.68 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 5-1.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]cycloheptanecarbonyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 73356114
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22650383
(2S)-2-[[1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11679654
(2S)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 125032981
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 142714623
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 101404554
(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 134826267
2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18245176
(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 170995100
acetic acid;2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 171341137
2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 154578330
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 10011208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 10628999) is (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCCC1.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is NMOOZWKOIFRZQS-ZIUUJSQJSA-N. The full InChI is InChI=1S/C37H60N10O8/c38-19-9-6-14-25(39)30(49)43-26(15-10-20-42-36(40)41)31(50)46-37(17-7-1-2-8-18-37)35(55)45-28(23-48)33(52)47-21-11-16-29(47)32(51)44-27(34(53)54)22-24-12-4-3-5-13-24/h3-5,12-13,25-29,48H,1-2,6-11,14-23,38-39H2,(H,43,49)(H,44,51)(H,45,55)(H,46,50)(H,53,54)(H4,40,41,42)/t25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 772.95 g/mol, XLogP of -1.53, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cycloheptanecarbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10628999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).