(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C52H61N11O8 — CID 73347123

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O
InChIInChI=1S/C52H61N11O8/c1-3-32(2)46(52(71)58-41(47(53)66)23-34-27-62(30-64)44-20-9-7-16-37(34)44)61-49(68)40(18-11-15-33-13-5-4-6-14-33)57-51(70)43(25-36-26-54-29-56-36)60-50(69)42(59-48(67)39-19-12-22-55-39)24-35-28-63(31-65)45-21-10-8-17-38(35)45/h4-10,13-14,16-17,20-21,26-32,39-43,46,55H,3,11-12,15,18-19,22-25H2,1-2H3,(H2,53,66)(H,54,56)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,68)/t32-,39-,40-,41-,42-,43-,46-/m0/s1
InChIKeyXSRSCSOMHQMZSM-RCPSFPEASA-N
MW968.13 g/mol
LogP2.15
Rot. Bonds25

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73347123) has the molecular formula C52H61N11O8 and a molecular weight of 968.13 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID73347123
Molecular FormulaC52H61N11O8
Molecular Weight968.13 g/mol
Exact Mass967.47
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O
InChIInChI=1S/C52H61N11O8/c1-3-32(2)46(52(71)58-41(47(53)66)23-34-27-62(30-64)44-20-9-7-16-37(34)44)61-49(68)40(18-11-15-33-13-5-4-6-14-33)57-51(70)43(25-36-26-54-29-56-36)60-50(69)42(59-48(67)39-19-12-22-55-39)24-35-28-63(31-65)45-21-10-8-17-38(35)45/h4-10,13-14,16-17,20-21,26-32,39-43,46,55H,3,11-12,15,18-19,22-25H2,1-2H3,(H2,53,66)(H,54,56)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,68)/t32-,39-,40-,41-,42-,43-,46-/m0/s1
InChIKeyXSRSCSOMHQMZSM-RCPSFPEASA-N
XLogP2.15
TPSA273.30 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.13
LogP ≤ 52.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 73347123) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XSRSCSOMHQMZSM-RCPSFPEASA-N. The full InChI is InChI=1S/C52H61N11O8/c1-3-32(2)46(52(71)58-41(47(53)66)23-34-27-62(30-64)44-20-9-7-16-37(34)44)61-49(68)40(18-11-15-33-13-5-4-6-14-33)57-51(70)43(25-36-26-54-29-56-36)60-50(69)42(59-48(67)39-19-12-22-55-39)24-35-28-63(31-65)45-21-10-8-17-38(35)45/h4-10,13-14,16-17,20-21,26-32,39-43,46,55H,3,11-12,15,18-19,22-25H2,1-2H3,(H2,53,66)(H,54,56)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,68)/t32-,39-,40-,41-,42-,43-,46-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 968.13 g/mol, XLogP of 2.15, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73347123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).