(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C43H64N16O12 — CID 131698034

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C43H64N16O12/c44-24(17-22-20-52-25-8-2-1-7-23(22)25)35(64)53-21-33(61)58-15-5-11-30(58)38(67)56-28(18-32(45)60)37(66)57-29(19-34(62)63)40(69)59-16-6-12-31(59)39(68)54-26(9-3-13-50-42(46)47)36(65)55-27(41(70)71)10-4-14-51-43(48)49/h1-2,7-8,20,24,26-31,52H,3-6,9-19,21,44H2,(H2,45,60)(H,53,64)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,62,63)(H,70,71)(H4,46,47,50)(H4,48,49,51)/t24-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyGBDKYUDSGVOAMW-AJJIMLHCSA-N
MW997.08 g/mol
LogP-5.38
Rot. Bonds27

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 131698034) has the molecular formula C43H64N16O12 and a molecular weight of 997.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID131698034
Molecular FormulaC43H64N16O12
Molecular Weight997.08 g/mol
Exact Mass996.49
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C43H64N16O12/c44-24(17-22-20-52-25-8-2-1-7-23(22)25)35(64)53-21-33(61)58-15-5-11-30(58)38(67)56-28(18-32(45)60)37(66)57-29(19-34(62)63)40(69)59-16-6-12-31(59)39(68)54-26(9-3-13-50-42(46)47)36(65)55-27(41(70)71)10-4-14-51-43(48)49/h1-2,7-8,20,24,26-31,52H,3-6,9-19,21,44H2,(H2,45,60)(H,53,64)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,62,63)(H,70,71)(H4,46,47,50)(H4,48,49,51)/t24-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyGBDKYUDSGVOAMW-AJJIMLHCSA-N
XLogP-5.38
TPSA474.42 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.08
LogP ≤ 5-5.38
H-Bond Donors ≤ 514
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)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 162668194
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 19947646
4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22336394
5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 19942735
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19943280
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10213165
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 19947647
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 19942741
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22651182
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18299974
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19949902
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 175775622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 131698034) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is GBDKYUDSGVOAMW-AJJIMLHCSA-N. The full InChI is InChI=1S/C43H64N16O12/c44-24(17-22-20-52-25-8-2-1-7-23(22)25)35(64)53-21-33(61)58-15-5-11-30(58)38(67)56-28(18-32(45)60)37(66)57-29(19-34(62)63)40(69)59-16-6-12-31(59)39(68)54-26(9-3-13-50-42(46)47)36(65)55-27(41(70)71)10-4-14-51-43(48)49/h1-2,7-8,20,24,26-31,52H,3-6,9-19,21,44H2,(H2,45,60)(H,53,64)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,62,63)(H,70,71)(H4,46,47,50)(H4,48,49,51)/t24-,26-,27-,28-,29-,30-,31-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 997.08 g/mol, XLogP of -5.38, 27 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 131698034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).