(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide

C58H85ClN12O12S — CID 127052143

IUPAC(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide
SMILESC=CCN(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N[C@@H](CS)C(N)=O)Cc1ccco1)C(=O)CN(Cc1ccco1)C(=O)CN(CC1CCCO1)C(=O)CN(C(=O)CNCCc1ccc(Cl)cc1)C1CCCC1
InChIInChI=1S/C58H85ClN12O12S/c1-2-25-65(37-55(77)68(32-46-14-9-28-81-46)39-54(76)67(27-8-6-23-61)36-52(74)66(26-7-5-22-60)35-50(72)64-49(42-84)58(62)80)53(75)38-69(33-47-15-10-29-82-47)56(78)40-70(34-48-16-11-30-83-48)57(79)41-71(45-12-3-4-13-45)51(73)31-63-24-21-43-17-19-44(59)20-18-43/h2,9-10,14-15,17-20,28-29,45,48-49,63,84H,1,3-8,11-13,16,21-27,30-42,60-61H2,(H2,62,80)(H,64,72)/t48?,49-/m0/s1
InChIKeyKJGQDVICVFSXMV-NGOJWKRASA-N
MW1209.91 g/mol
LogP1.54
Rot. Bonds39

About (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide

(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide (PubChem CID 127052143) has the molecular formula C58H85ClN12O12S and a molecular weight of 1209.91 g/mol. Its IUPAC name is (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide
PubChem CID127052143
Molecular FormulaC58H85ClN12O12S
Molecular Weight1209.91 g/mol
Exact Mass1208.58
IUPAC Name(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide
SMILESC=CCN(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N[C@@H](CS)C(N)=O)Cc1ccco1)C(=O)CN(Cc1ccco1)C(=O)CN(CC1CCCO1)C(=O)CN(C(=O)CNCCc1ccc(Cl)cc1)C1CCCC1
InChIInChI=1S/C58H85ClN12O12S/c1-2-25-65(37-55(77)68(32-46-14-9-28-81-46)39-54(76)67(27-8-6-23-61)36-52(74)66(26-7-5-22-60)35-50(72)64-49(42-84)58(62)80)53(75)38-69(33-47-15-10-29-82-47)56(78)40-70(34-48-16-11-30-83-48)57(79)41-71(45-12-3-4-13-45)51(73)31-63-24-21-43-17-19-44(59)20-18-43/h2,9-10,14-15,17-20,28-29,45,48-49,63,84H,1,3-8,11-13,16,21-27,30-42,60-61H2,(H2,62,80)(H,64,72)/t48?,49-/m0/s1
InChIKeyKJGQDVICVFSXMV-NGOJWKRASA-N
XLogP1.54
TPSA313.94 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.91
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide (CID 127052143) is (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide is C=CCN(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N[C@@H](CS)C(N)=O)Cc1ccco1)C(=O)CN(Cc1ccco1)C(=O)CN(CC1CCCO1)C(=O)CN(C(=O)CNCCc1ccc(Cl)cc1)C1CCCC1.
What is the InChIKey of (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
The InChIKey is KJGQDVICVFSXMV-NGOJWKRASA-N. The full InChI is InChI=1S/C58H85ClN12O12S/c1-2-25-65(37-55(77)68(32-46-14-9-28-81-46)39-54(76)67(27-8-6-23-61)36-52(74)66(26-7-5-22-60)35-50(72)64-49(42-84)58(62)80)53(75)38-69(33-47-15-10-29-82-47)56(78)40-70(34-48-16-11-30-83-48)57(79)41-71(45-12-3-4-13-45)51(73)31-63-24-21-43-17-19-44(59)20-18-43/h2,9-10,14-15,17-20,28-29,45,48-49,63,84H,1,3-8,11-13,16,21-27,30-42,60-61H2,(H2,62,80)(H,64,72)/t48?,49-/m0/s1.
What are the key properties of (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
(2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide has a molecular weight of 1209.91 g/mol, XLogP of 1.54, 39 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[2-(4-chlorophenyl)ethylamino]acetyl]-cyclopentylamino]acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-(furan-2-ylmethyl)amino]acetyl]-prop-2-enylamino]acetyl]-(furan-2-ylmethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanamide is sourced from PubChem (CID 127052143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).