ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate

C37H48ClN7O7 — CID 146018369

IUPACethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCl
InChIInChI=1S/C37H48ClN7O7/c1-3-52-36(50)28(16-11-18-40-37(39)51)42-33(47)29(21-25-23-41-27-15-8-7-14-26(25)27)43-34(48)30-17-9-10-19-45(30)35(49)31(44(2)32(46)22-38)20-24-12-5-4-6-13-24/h4-8,12-15,23,28-31,41H,3,9-11,16-22H2,1-2H3,(H,42,47)(H,43,48)(H3,39,40,51)/t28-,29-,30-,31-/m0/s1
InChIKeySUAZSPTYLUTEDZ-ORYMTKCHSA-N
MW738.29 g/mol
LogP2.38
Rot. Bonds17

About ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate

ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate (PubChem CID 146018369) has the molecular formula C37H48ClN7O7 and a molecular weight of 738.29 g/mol. Its IUPAC name is ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate
PubChem CID146018369
Molecular FormulaC37H48ClN7O7
Molecular Weight738.29 g/mol
Exact Mass737.33
IUPAC Nameethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCl
InChIInChI=1S/C37H48ClN7O7/c1-3-52-36(50)28(16-11-18-40-37(39)51)42-33(47)29(21-25-23-41-27-15-8-7-14-26(25)27)43-34(48)30-17-9-10-19-45(30)35(49)31(44(2)32(46)22-38)20-24-12-5-4-6-13-24/h4-8,12-15,23,28-31,41H,3,9-11,16-22H2,1-2H3,(H,42,47)(H,43,48)(H3,39,40,51)/t28-,29-,30-,31-/m0/s1
InChIKeySUAZSPTYLUTEDZ-ORYMTKCHSA-N
XLogP2.38
TPSA196.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.29
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate (CID 146018369) is ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate is CCOC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCl.
What is the InChIKey of ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate?
The InChIKey is SUAZSPTYLUTEDZ-ORYMTKCHSA-N. The full InChI is InChI=1S/C37H48ClN7O7/c1-3-52-36(50)28(16-11-18-40-37(39)51)42-33(47)29(21-25-23-41-27-15-8-7-14-26(25)27)43-34(48)30-17-9-10-19-45(30)35(49)31(44(2)32(46)22-38)20-24-12-5-4-6-13-24/h4-8,12-15,23,28-31,41H,3,9-11,16-22H2,1-2H3,(H,42,47)(H,43,48)(H3,39,40,51)/t28-,29-,30-,31-/m0/s1.
What are the key properties of ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate?
ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate has a molecular weight of 738.29 g/mol, XLogP of 2.38, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-chloroacetyl)-methylamino]-3-phenylpropanoyl]piperidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate is sourced from PubChem (CID 146018369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).