(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C40H69N9O8 — CID 171392454

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIInChI=1S/C40H69N9O8/c1-22(2)18-27(34(42)51)44-36(53)31-14-10-16-48(31)40(57)29(20-26-12-8-9-13-26)45-35(52)30(21-41)46-38(55)33(24(5)6)47-37(54)32-15-11-17-49(32)39(56)28(19-23(3)4)43-25(7)50/h22-24,26-33H,8-21,41H2,1-7H3,(H2,42,51)(H,43,50)(H,44,53)(H,45,52)(H,46,55)(H,47,54)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyCCWWPKDOKRFBOV-MRNVWEPHSA-N
MW804.05 g/mol
LogP0.18
Rot. Bonds20

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 171392454) has the molecular formula C40H69N9O8 and a molecular weight of 804.05 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID171392454
Molecular FormulaC40H69N9O8
Molecular Weight804.05 g/mol
Exact Mass803.53
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIInChI=1S/C40H69N9O8/c1-22(2)18-27(34(42)51)44-36(53)31-14-10-16-48(31)40(57)29(20-26-12-8-9-13-26)45-35(52)30(21-41)46-38(55)33(24(5)6)47-37(54)32-15-11-17-49(32)39(56)28(19-23(3)4)43-25(7)50/h22-24,26-33H,8-21,41H2,1-7H3,(H2,42,51)(H,43,50)(H,44,53)(H,45,52)(H,46,55)(H,47,54)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyCCWWPKDOKRFBOV-MRNVWEPHSA-N
XLogP0.18
TPSA255.23 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.05
LogP ≤ 50.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

H-Cys(1)-Ala(cPent)(cPent)-Ile-Gln-Asn-Cys(1)-Pro-Dab-Gly-NH2
CID 53362963
(2S)-1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 153581519
H-Cys(1)-Ala(cPent)(cPent)-Ile-Asn-Asn-Cys(1)-Pro-Orn-Gly-NH2
CID 53362914
H-Cys(1)-Ala(cPent)(cPent)-Ile-Asn-Asn-Cys(1)-Pro-Dab-Gly-NH2
CID 53362915
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 90656608
Ac-Leu-Pro-Ile-Ser-Ala(cPent)-Pro-Leu-NMe2
CID 145964723
Ac-Leu-Pro-Ile-Dap-Ile-Pro-Leu-NMe2
CID 145965634
Ac-Leu-Pro-Ile-Dap-Ala(cPent)-Pro-Leu-NMe2
CID 145974912
(2S)-1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[2-methyl-1-[[2-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[3-[[(2S)-1-(methylamino)propan-2-yl]amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 156018999
(2S)-1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[2-methyl-1-[[2-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[3-[2-(methylamino)ethylamino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 156019483
(2S)-1-butanoyl-N-[1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-2-carboxamide
CID 156020005
(2S)-1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[2-methyl-1-[[2-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[3-oxo-3-[[(2S)-1-piperazin-1-ylpropan-2-yl]amino]propyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 156020409

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 171392454) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CCWWPKDOKRFBOV-MRNVWEPHSA-N. The full InChI is InChI=1S/C40H69N9O8/c1-22(2)18-27(34(42)51)44-36(53)31-14-10-16-48(31)40(57)29(20-26-12-8-9-13-26)45-35(52)30(21-41)46-38(55)33(24(5)6)47-37(54)32-15-11-17-49(32)39(56)28(19-23(3)4)43-25(7)50/h22-24,26-33H,8-21,41H2,1-7H3,(H2,42,51)(H,43,50)(H,44,53)(H,45,52)(H,46,55)(H,47,54)/t27-,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 804.05 g/mol, XLogP of 0.18, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-aminopropanoyl]amino]-3-cyclopentylpropanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171392454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).