(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C43H66N10O7 — CID 10102011

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2ccc(OCCCCCN=C(N)N)cc2c1CCCCCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C43H66N10O7/c1-5-27(4)36(39(56)52-35(41(58)59)23-26(2)3)53-38(55)34(24-28-14-16-29(54)17-15-28)51-40(57)37-31(13-9-6-7-10-20-48-42(44)45)32-25-30(18-19-33(32)50-37)60-22-12-8-11-21-49-43(46)47/h14-19,25-27,34-36,50,54H,5-13,20-24H2,1-4H3,(H,51,57)(H,52,56)(H,53,55)(H,58,59)(H4,44,45,48)(H4,46,47,49)/t27-,34-,35-,36-/m0/s1
InChIKeyRFWKJOXWSXLBPG-HGRBSAOYSA-N
MW835.06 g/mol
LogP3.56
Rot. Bonds27

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 10102011) has the molecular formula C43H66N10O7 and a molecular weight of 835.06 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID10102011
Molecular FormulaC43H66N10O7
Molecular Weight835.06 g/mol
Exact Mass834.51
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2ccc(OCCCCCN=C(N)N)cc2c1CCCCCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C43H66N10O7/c1-5-27(4)36(39(56)52-35(41(58)59)23-26(2)3)53-38(55)34(24-28-14-16-29(54)17-15-28)51-40(57)37-31(13-9-6-7-10-20-48-42(44)45)32-25-30(18-19-33(32)50-37)60-22-12-8-11-21-49-43(46)47/h14-19,25-27,34-36,50,54H,5-13,20-24H2,1-4H3,(H,51,57)(H,52,56)(H,53,55)(H,58,59)(H4,44,45,48)(H4,46,47,49)/t27-,34-,35-,36-/m0/s1
InChIKeyRFWKJOXWSXLBPG-HGRBSAOYSA-N
XLogP3.56
TPSA298.65 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 53.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 10102011) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2ccc(OCCCCCN=C(N)N)cc2c1CCCCCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RFWKJOXWSXLBPG-HGRBSAOYSA-N. The full InChI is InChI=1S/C43H66N10O7/c1-5-27(4)36(39(56)52-35(41(58)59)23-26(2)3)53-38(55)34(24-28-14-16-29(54)17-15-28)51-40(57)37-31(13-9-6-7-10-20-48-42(44)45)32-25-30(18-19-33(32)50-37)60-22-12-8-11-21-49-43(46)47/h14-19,25-27,34-36,50,54H,5-13,20-24H2,1-4H3,(H,51,57)(H,52,56)(H,53,55)(H,58,59)(H4,44,45,48)(H4,46,47,49)/t27-,34-,35-,36-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 835.06 g/mol, XLogP of 3.56, 27 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-5-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10102011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).