tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate

tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate (PubChem CID 160909149) has the molecular formula C53H79N9O15S2 and a molecular weight of 1146.40 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate
PubChem CID	160909149
Molecular Formula	C53H79N9O15S2
Molecular Weight	1146.40 g/mol
Exact Mass	1145.51
IUPAC Name	tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate
SMILES	CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)OC(C)(C)C)c(OC)ccc4c3C2)NC(=O)CNC1=O
InChI	InChI=1S/C53H79N9O15S2/c1-9-28(3)33-19-31(64)21-56-46(69)30-17-34-32-12-13-41(76-8)35(25-78-15-11-10-14-55-52(74)77-53(5,6)7)45(32)61-50(34)79(75)26-37(58-43(68)22-57-47(33)70)48(71)59-36(20-42(54)67)51(73)62-23-27(2)16-38(62)49(72)60-44(39(65)18-30)29(4)40(66)24-63/h12-13,27-30,33,36-38,40,44,61,63,66H,9-11,14-26H2,1-8H3,(H2,54,67)(H,55,74)(H,56,69)(H,57,70)(H,58,68)(H,59,71)(H,60,72)/t27-,28+,29+,30-,33+,36+,37+,38+,40+,44+,79?/m1/s1
InChIKey	GIKMADGKQXFHTO-YOVINFSFSA-N
XLogP	0.38
TPSA	363.92 Å²
H-Bond Donors	10
H-Bond Acceptors	16
Rotatable Bonds	15
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.40
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate (CID 160909149) is tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate is CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCCCNC(=O)OC(C)(C)C)c(OC)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate?

The InChIKey is GIKMADGKQXFHTO-YOVINFSFSA-N. The full InChI is InChI=1S/C53H79N9O15S2/c1-9-28(3)33-19-31(64)21-56-46(69)30-17-34-32-12-13-41(76-8)35(25-78-15-11-10-14-55-52(74)77-53(5,6)7)45(32)61-50(34)79(75)26-37(58-43(68)22-57-47(33)70)48(71)59-36(20-42(54)67)51(73)62-23-27(2)16-38(62)49(72)60-44(39(65)18-30)29(4)40(66)24-63/h12-13,27-30,33,36-38,40,44,61,63,66H,9-11,14-26H2,1-8H3,(H2,54,67)(H,55,74)(H,56,69)(H,57,70)(H,58,68)(H,59,71)(H,60,72)/t27-,28+,29+,30-,33+,36+,37+,38+,40+,44+,79?/m1/s1.

What are the key properties of tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate?

Where does this data come from?

All data for tert-butyl N-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-methoxy-8-methyl-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]butyl]carbamate is sourced from PubChem (CID 160909149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).