(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C59H85N11O8 — CID 101383467

IUPAC(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)C(N)=O
InChIInChI=1S/C59H85N11O8/c60-32-6-3-18-44(54(63)73)65-55(74)45(19-4-7-33-61)66-56(75)46(20-5-8-34-62)67-57(76)47-21-12-37-69(47)59(78)49-23-14-38-70(49)58(77)48-22-13-36-68(48)51(72)25-2-1-9-35-64-50(71)24-11-15-39-26-27-42-29-28-40-16-10-17-41-30-31-43(39)53(42)52(40)41/h10,16-17,26-31,44-49H,1-9,11-15,18-25,32-38,60-62H2,(H2,63,73)(H,64,71)(H,65,74)(H,66,75)(H,67,76)/t44-,45-,46-,47-,48-,49-/m0/s1
InChIKeyPQCAYPUWTRZGIB-RRXWZPBSSA-N
MW1076.40 g/mol
LogP3.88
Rot. Bonds31

About (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 101383467) has the molecular formula C59H85N11O8 and a molecular weight of 1076.40 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID101383467
Molecular FormulaC59H85N11O8
Molecular Weight1076.40 g/mol
Exact Mass1075.66
IUPAC Name(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)C(N)=O
InChIInChI=1S/C59H85N11O8/c60-32-6-3-18-44(54(63)73)65-55(74)45(19-4-7-33-61)66-56(75)46(20-5-8-34-62)67-57(76)47-21-12-37-69(47)59(78)49-23-14-38-70(49)58(77)48-22-13-36-68(48)51(72)25-2-1-9-35-64-50(71)24-11-15-39-26-27-42-29-28-40-16-10-17-41-30-31-43(39)53(42)52(40)41/h10,16-17,26-31,44-49H,1-9,11-15,18-25,32-38,60-62H2,(H2,63,73)(H,64,71)(H,65,74)(H,66,75)(H,67,76)/t44-,45-,46-,47-,48-,49-/m0/s1
InChIKeyPQCAYPUWTRZGIB-RRXWZPBSSA-N
XLogP3.88
TPSA298.48 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.40
LogP ≤ 53.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257222
5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 146257285
(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257278
(2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 175943507
(2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257276
(2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257238
(2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 101498682
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 146257226
N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide
CID 146257264
5-[[(5S)-6-amino-6-oxo-5-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(4-pyren-1-ylbutanoylamino)propanoyl]amino]propanoyl]amino]hexyl]amino]pentyl-triphenylphosphanium
CID 177395180
(2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide
CID 87694577
N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 157244403

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 101383467) is (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is PQCAYPUWTRZGIB-RRXWZPBSSA-N. The full InChI is InChI=1S/C59H85N11O8/c60-32-6-3-18-44(54(63)73)65-55(74)45(19-4-7-33-61)66-56(75)46(20-5-8-34-62)67-57(76)47-21-12-37-69(47)59(78)49-23-14-38-70(49)58(77)48-22-13-36-68(48)51(72)25-2-1-9-35-64-50(71)24-11-15-39-26-27-42-29-28-40-16-10-17-41-30-31-43(39)53(42)52(40)41/h10,16-17,26-31,44-49H,1-9,11-15,18-25,32-38,60-62H2,(H2,63,73)(H,64,71)(H,65,74)(H,66,75)(H,67,76)/t44-,45-,46-,47-,48-,49-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1076.40 g/mol, XLogP of 3.88, 31 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 101383467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).