5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate

5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate (PubChem CID 159025673) has the molecular formula C55H59N13O8S6 and a molecular weight of 1222.56 g/mol. Its IUPAC name is 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name	5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate
PubChem CID	159025673
Molecular Formula	C55H59N13O8S6
Molecular Weight	1222.56 g/mol
Exact Mass	1221.29
IUPAC Name	5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate
SMILES	C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)OCCCCCN)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2
InChI	InChI=1S/C55H59N13O8S6/c1-27(2)32-19-38(69)44-29(4)81-53(68-44)34(20-41(70)57-5)60-48(73)36-24-77-49(62-36)31-15-16-33(51-64-40(26-80-51)65-55(74)76-18-12-8-11-17-56)59-45(31)35-23-78-52(61-35)37-25-79-54(63-37)46(47(72)30-13-9-7-10-14-30)66-42(71)21-58-28(3)43-39(22-75-6)82-50(32)67-43/h7,9-10,13-16,23-27,32,34,46-47,58,72H,3,8,11-12,17-22,56H2,1-2,4-6H3,(H,57,70)(H,60,73)(H,65,74)(H,66,71)/t32-,34+,46+,47+/m1/s1
InChIKey	NUXPQDGVOGIVPO-GWXBUPSCSA-N
XLogP	9.71
TPSA	300.44 Å²
H-Bond Donors	7
H-Bond Acceptors	23
Rotatable Bonds	14
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1222.56
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate?

The IUPAC name of 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate (CID 159025673) is 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate.

What is the SMILES notation for 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate?

The canonical SMILES for 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate is C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)OCCCCCN)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2.

What is the InChIKey of 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate?

The InChIKey is NUXPQDGVOGIVPO-GWXBUPSCSA-N. The full InChI is InChI=1S/C55H59N13O8S6/c1-27(2)32-19-38(69)44-29(4)81-53(68-44)34(20-41(70)57-5)60-48(73)36-24-77-49(62-36)31-15-16-33(51-64-40(26-80-51)65-55(74)76-18-12-8-11-17-56)59-45(31)35-23-78-52(61-35)37-25-79-54(63-37)46(47(72)30-13-9-7-10-14-30)66-42(71)21-58-28(3)43-39(22-75-6)82-50(32)67-43/h7,9-10,13-16,23-27,32,34,46-47,58,72H,3,8,11-12,17-22,56H2,1-2,4-6H3,(H,57,70)(H,60,73)(H,65,74)(H,66,71)/t32-,34+,46+,47+/m1/s1.

What are the key properties of 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate?

Where does this data come from?

All data for 5-aminopentyl N-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 159025673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).