2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid

2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid (PubChem CID 10285301) has the molecular formula C51H90N14O17 and a molecular weight of 1171.36 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name	2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid
PubChem CID	10285301
Molecular Formula	C51H90N14O17
Molecular Weight	1171.36 g/mol
Exact Mass	1170.66
IUPAC Name	2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O
InChI	InChI=1S/C51H90N14O17/c1-11-25(6)38(47(78)57-26(7)42(73)55-21-35(70)58-30(15-12-13-17-52)43(74)56-22-36(71)72)61-49(80)40(28(9)67)62-45(76)33-16-14-18-65(33)51(82)32(20-34(53)69)60-44(75)31(19-23(2)3)59-48(79)39(27(8)66)64-50(81)41(29(10)68)63-46(77)37(54)24(4)5/h23-33,37-41,66-68H,11-22,52,54H2,1-10H3,(H2,53,69)(H,55,73)(H,56,74)(H,57,78)(H,58,70)(H,59,79)(H,60,75)(H,61,80)(H,62,76)(H,63,77)(H,64,81)(H,71,72)/t25-,26-,27+,28+,29+,30-,31-,32-,33-,37-,38-,39-,40-,41-/m0/s1
InChIKey	BZORVRVRVNHYHA-PMKTWNOESA-N
XLogP	-6.59
TPSA	504.43 Å²
H-Bond Donors	17
H-Bond Acceptors	18
Rotatable Bonds	36
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.36
LogP ≤ 5	-6.59
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid (CID 10285301) is 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid?

The InChIKey is BZORVRVRVNHYHA-PMKTWNOESA-N. The full InChI is InChI=1S/C51H90N14O17/c1-11-25(6)38(47(78)57-26(7)42(73)55-21-35(70)58-30(15-12-13-17-52)43(74)56-22-36(71)72)61-49(80)40(28(9)67)62-45(76)33-16-14-18-65(33)51(82)32(20-34(53)69)60-44(75)31(19-23(2)3)59-48(79)39(27(8)66)64-50(81)41(29(10)68)63-46(77)37(54)24(4)5/h23-33,37-41,66-68H,11-22,52,54H2,1-10H3,(H2,53,69)(H,55,73)(H,56,74)(H,57,78)(H,58,70)(H,59,79)(H,60,75)(H,61,80)(H,62,76)(H,63,77)(H,64,81)(H,71,72)/t25-,26-,27+,28+,29+,30-,31-,32-,33-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid?

Where does this data come from?

All data for 2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 10285301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).