(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 10440947) has the molecular formula C44H72N14O11 and a molecular weight of 973.15 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name	(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
PubChem CID	10440947
Molecular Formula	C44H72N14O11
Molecular Weight	973.15 g/mol
Exact Mass	972.55
IUPAC Name	(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
SMILES	CC[C@H](C)[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O
InChI	InChI=1S/C44H72N14O11/c1-5-25(4)36(46)42(67)57-31(17-24(2)3)37(62)51-21-35(61)53-33(19-27-20-49-23-52-27)40(65)54-29(10-8-16-50-44(47)48)38(63)58-34(22-59)41(66)56-32(18-26-11-13-28(60)14-12-26)39(64)55-30(43(68)69)9-6-7-15-45/h11-14,20,23-25,29-34,36,59-60H,5-10,15-19,21-22,45-46H2,1-4H3,(H,49,52)(H,51,62)(H,53,61)(H,54,65)(H,55,64)(H,56,66)(H,57,67)(H,58,63)(H,68,69)(H4,47,48,50)/t25-,29+,30+,31+,32+,33+,34+,36+/m0/s1
InChIKey	CMIVXBMCFOHTEH-UMRFKAIVSA-N
XLogP	-3.40
TPSA	426.58 Å²
H-Bond Donors	15
H-Bond Acceptors	14
Rotatable Bonds	32
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.15
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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 (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 10440947) is (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is CC[C@H](C)[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O.

What is the InChIKey of (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The InChIKey is CMIVXBMCFOHTEH-UMRFKAIVSA-N. The full InChI is InChI=1S/C44H72N14O11/c1-5-25(4)36(46)42(67)57-31(17-24(2)3)37(62)51-21-35(61)53-33(19-27-20-49-23-52-27)40(65)54-29(10-8-16-50-44(47)48)38(63)58-34(22-59)41(66)56-32(18-26-11-13-28(60)14-12-26)39(64)55-30(43(68)69)9-6-7-15-45/h11-14,20,23-25,29-34,36,59-60H,5-10,15-19,21-22,45-46H2,1-4H3,(H,49,52)(H,51,62)(H,53,61)(H,54,65)(H,55,64)(H,56,66)(H,57,67)(H,58,63)(H,68,69)(H4,47,48,50)/t25-,29+,30+,31+,32+,33+,34+,36+/m0/s1.

What are the key properties of (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

Where does this data come from?

All data for (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 10440947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).