(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide

C45H71N13O7 — CID 118460951

IUPAC(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide
SMILESC[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)CCCN
InChIInChI=1S/C45H71N13O7/c1-28(11-7-21-46)53-44(64)38(26-30-27-52-33-16-6-5-14-31(30)33)58-42(62)35(18-10-24-49)56-45(65)37(25-29-12-3-2-4-13-29)57-41(61)34(17-9-23-48)55-43(63)36(19-20-39(51)59)54-40(60)32(50)15-8-22-47/h2-6,12-14,16,27-28,32,34-38,52H,7-11,15,17-26,46-50H2,1H3,(H2,51,59)(H,53,64)(H,54,60)(H,55,63)(H,56,65)(H,57,61)(H,58,62)/t28-,32+,34+,35+,36-,37-,38-/m1/s1
InChIKeyDMTFPQVMMVNMFK-LUJDUXEDSA-N
MW906.15 g/mol
LogP-1.57
Rot. Bonds31

About (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide

(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide (PubChem CID 118460951) has the molecular formula C45H71N13O7 and a molecular weight of 906.15 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide
PubChem CID118460951
Molecular FormulaC45H71N13O7
Molecular Weight906.15 g/mol
Exact Mass905.56
IUPAC Name(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide
SMILESC[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)CCCN
InChIInChI=1S/C45H71N13O7/c1-28(11-7-21-46)53-44(64)38(26-30-27-52-33-16-6-5-14-31(30)33)58-42(62)35(18-10-24-49)56-45(65)37(25-29-12-3-2-4-13-29)57-41(61)34(17-9-23-48)55-43(63)36(19-20-39(51)59)54-40(60)32(50)15-8-22-47/h2-6,12-14,16,27-28,32,34-38,52H,7-11,15,17-26,46-50H2,1H3,(H2,51,59)(H,53,64)(H,54,60)(H,55,63)(H,56,65)(H,57,61)(H,58,62)/t28-,32+,34+,35+,36-,37-,38-/m1/s1
InChIKeyDMTFPQVMMVNMFK-LUJDUXEDSA-N
XLogP-1.57
TPSA363.58 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.15
LogP ≤ 5-1.57
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1012

Analyze (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 18482305
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 155526297
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 22705181
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18305029
2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18479398
2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18481505
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18301263
(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
CID 44576247
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18309303
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18483767
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 145455241
2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18483793

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide?
The IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide (CID 118460951) is (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide.
What is the SMILES notation for (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide?
The canonical SMILES for (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide is C[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)CCCN.
What is the InChIKey of (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide?
The InChIKey is DMTFPQVMMVNMFK-LUJDUXEDSA-N. The full InChI is InChI=1S/C45H71N13O7/c1-28(11-7-21-46)53-44(64)38(26-30-27-52-33-16-6-5-14-31(30)33)58-42(62)35(18-10-24-49)56-45(65)37(25-29-12-3-2-4-13-29)57-41(61)34(17-9-23-48)55-43(63)36(19-20-39(51)59)54-40(60)32(50)15-8-22-47/h2-6,12-14,16,27-28,32,34-38,52H,7-11,15,17-26,46-50H2,1H3,(H2,51,59)(H,53,64)(H,54,60)(H,55,63)(H,56,65)(H,57,61)(H,58,62)/t28-,32+,34+,35+,36-,37-,38-/m1/s1.
What are the key properties of (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide?
(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide has a molecular weight of 906.15 g/mol, XLogP of -1.57, 31 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2R)-5-aminopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-2,5-diaminopentanoyl]amino]pentanediamide is sourced from PubChem (CID 118460951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).