tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate

tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate (PubChem CID 159889068) has the molecular formula C70H116N12O20 and a molecular weight of 1445.76 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate
PubChem CID	159889068
Molecular Formula	C70H116N12O20
Molecular Weight	1445.76 g/mol
Exact Mass	1444.84
IUPAC Name	tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate
SMILES	CC[C@H](N)C(=O)C[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)C(C)O
InChI	InChI=1S/C70H116N12O20/c1-18-46(71)52(85)38-45(40(4)83)58(90)77-47(26-31-74-64(96)100-68(9,10)11)53(86)36-43-24-29-72-62(94)55(41(5)84)82-57(89)44(25-30-73-63(95)99-67(6,7)8)37-54(87)48(27-32-75-65(97)101-69(12,13)14)78-60(92)50(34-39(2)3)80-61(93)51(35-42-22-20-19-21-23-42)81-59(91)49(79-56(43)88)28-33-76-66(98)102-70(15,16)17/h19-23,39-41,43-51,55,83-84H,18,24-38,71H2,1-17H3,(H,72,94)(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,90)(H,78,92)(H,79,88)(H,80,93)(H,81,91)(H,82,89)/t40?,41?,43-,44-,45+,46+,47+,48+,49+,50+,51-,55+/m1/s1
InChIKey	TUPUBCUHRAXMHX-PSTYYHCDSA-N
XLogP	2.59
TPSA	474.71 Å²
H-Bond Donors	14
H-Bond Acceptors	21
Rotatable Bonds	27
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.76
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate (CID 159889068) is tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate is CC[C@H](N)C(=O)C[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1=O)C(C)O.

What is the InChIKey of tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate?

The InChIKey is TUPUBCUHRAXMHX-PSTYYHCDSA-N. The full InChI is InChI=1S/C70H116N12O20/c1-18-46(71)52(85)38-45(40(4)83)58(90)77-47(26-31-74-64(96)100-68(9,10)11)53(86)36-43-24-29-72-62(94)55(41(5)84)82-57(89)44(25-30-73-63(95)99-67(6,7)8)37-54(87)48(27-32-75-65(97)101-69(12,13)14)78-60(92)50(34-39(2)3)80-61(93)51(35-42-22-20-19-21-23-42)81-59(91)49(79-56(43)88)28-33-76-66(98)102-70(15,16)17/h19-23,39-41,43-51,55,83-84H,18,24-38,71H2,1-17H3,(H,72,94)(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,90)(H,78,92)(H,79,88)(H,80,93)(H,81,91)(H,82,89)/t40?,41?,43-,44-,45+,46+,47+,48+,49+,50+,51-,55+/m1/s1.

What are the key properties of tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate?

Where does this data come from?

All data for tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate is sourced from PubChem (CID 159889068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).