(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C43H70N14O11 — CID 10170200

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIInChI=1S/C43H70N14O11/c1-21(2)18-26(44)35(61)52-28(12-8-16-49-42(45)46)36(62)53-29(13-9-17-50-43(47)48)37(63)54-30(14-15-32(59)60)38(64)57-34(23(5)58)40(66)55-31(39(65)56-33(22(3)4)41(67)68)19-24-20-51-27-11-7-6-10-25(24)27/h6-7,10-11,20-23,26,28-31,33-34,51,58H,8-9,12-19,44H2,1-5H3,(H,52,61)(H,53,62)(H,54,63)(H,55,66)(H,56,65)(H,57,64)(H,59,60)(H,67,68)(H4,45,46,49)(H4,47,48,50)/t23-,26+,28+,29+,30+,31+,33+,34+/m1/s1
InChIKeyIOXYZSCBEUYWAG-JEESXDACSA-N
MW959.12 g/mol
LogP-2.91
Rot. Bonds30

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10170200) has the molecular formula C43H70N14O11 and a molecular weight of 959.12 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID10170200
Molecular FormulaC43H70N14O11
Molecular Weight959.12 g/mol
Exact Mass958.53
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIInChI=1S/C43H70N14O11/c1-21(2)18-26(44)35(61)52-28(12-8-16-49-42(45)46)36(62)53-29(13-9-17-50-43(47)48)37(63)54-30(14-15-32(59)60)38(64)57-34(23(5)58)40(66)55-31(39(65)56-33(22(3)4)41(67)68)19-24-20-51-27-11-7-6-10-25(24)27/h6-7,10-11,20-23,26,28-31,33-34,51,58H,8-9,12-19,44H2,1-5H3,(H,52,61)(H,53,62)(H,54,63)(H,55,66)(H,56,65)(H,57,64)(H,59,60)(H,67,68)(H4,45,46,49)(H4,47,48,50)/t23-,26+,28+,29+,30+,31+,33+,34+/m1/s1
InChIKeyIOXYZSCBEUYWAG-JEESXDACSA-N
XLogP-2.91
TPSA440.04 Ų
H-Bond Donors15
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.12
LogP ≤ 5-2.91
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1012

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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18242866
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10148642
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699411
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 22650835
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 25086636
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18241268
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 164946754
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22651221
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 11636422
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22703200
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73334827
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18301091

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10170200) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is IOXYZSCBEUYWAG-JEESXDACSA-N. The full InChI is InChI=1S/C43H70N14O11/c1-21(2)18-26(44)35(61)52-28(12-8-16-49-42(45)46)36(62)53-29(13-9-17-50-43(47)48)37(63)54-30(14-15-32(59)60)38(64)57-34(23(5)58)40(66)55-31(39(65)56-33(22(3)4)41(67)68)19-24-20-51-27-11-7-6-10-25(24)27/h6-7,10-11,20-23,26,28-31,33-34,51,58H,8-9,12-19,44H2,1-5H3,(H,52,61)(H,53,62)(H,54,63)(H,55,66)(H,56,65)(H,57,64)(H,59,60)(H,67,68)(H4,45,46,49)(H4,47,48,50)/t23-,26+,28+,29+,30+,31+,33+,34+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 959.12 g/mol, XLogP of -2.91, 30 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10170200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).