tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate

tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate (PubChem CID 159453283) has the molecular formula C62H81N9O14S2 and a molecular weight of 1240.51 g/mol. Its IUPAC name is tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
PubChem CID	159453283
Molecular Formula	C62H81N9O14S2
Molecular Weight	1240.51 g/mol
Exact Mass	1239.53
IUPAC Name	tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
SMILES	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NCCN2C(=O)C=CC2=O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChI	InChI=1S/C62H81N9O14S2/c1-37(73)48(34-72)67-59(82)50-36-87-86-35-49(68-57(80)46(31-40-18-10-7-11-19-40)63-28-29-71-52(76)25-26-53(71)77)51(75)33-43(30-39-16-8-6-9-17-39)55(78)66-47(32-42-24-23-41-20-12-13-21-44(41)42)58(81)65-45(56(79)70-54(38(2)74)60(83)69-50)22-14-15-27-64-61(84)85-62(3,4)5/h6-13,16-21,24-26,37-38,43,45-50,54,63,72-74H,14-15,22-23,27-36H2,1-5H3,(H,64,84)(H,65,81)(H,66,78)(H,67,82)(H,68,80)(H,69,83)(H,70,79)/t37-,38-,43-,45+,46-,47-,48-,49+,50+,54+/m1/s1
InChIKey	KWUUZEZSJWGALG-HIXAKBGWSA-N
XLogP	1.71
TPSA	340.10 Å²
H-Bond Donors	11
H-Bond Acceptors	17
Rotatable Bonds	22
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.51
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate (CID 159453283) is tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NCCN2C(=O)C=CC2=O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.

What is the InChIKey of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The InChIKey is KWUUZEZSJWGALG-HIXAKBGWSA-N. The full InChI is InChI=1S/C62H81N9O14S2/c1-37(73)48(34-72)67-59(82)50-36-87-86-35-49(68-57(80)46(31-40-18-10-7-11-19-40)63-28-29-71-52(76)25-26-53(71)77)51(75)33-43(30-39-16-8-6-9-17-39)55(78)66-47(32-42-24-23-41-20-12-13-21-44(41)42)58(81)65-45(56(79)70-54(38(2)74)60(83)69-50)22-14-15-27-64-61(84)85-62(3,4)5/h6-13,16-21,24-26,37-38,43,45-50,54,63,72-74H,14-15,22-23,27-36H2,1-5H3,(H,64,84)(H,65,81)(H,66,78)(H,67,82)(H,68,80)(H,69,83)(H,70,79)/t37-,38-,43-,45+,46-,47-,48-,49+,50+,54+/m1/s1.

What are the key properties of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

Where does this data come from?

All data for tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-19-[[(2R)-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate is sourced from PubChem (CID 159453283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).