4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid

4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 157401354) has the molecular formula C64H98N12O22S2 and a molecular weight of 1451.68 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid
PubChem CID	157401354
Molecular Formula	C64H98N12O22S2
Molecular Weight	1451.68 g/mol
Exact Mass	1450.64
IUPAC Name	4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid
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](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCNC(=O)CCOCCOCCOCCOCCN/C=C(\N)CNC(=O)C(C)CC(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O
InChI	InChI=1S/C64H98N12O22S2/c1-6-35(2)43-24-40(78)29-70-59(88)38-22-44-42-7-8-51(94-5)45(33-99-20-11-68-53(83)9-12-95-14-16-97-18-19-98-17-15-96-13-10-67-27-39(65)28-69-58(87)36(3)21-55(85)86)57(42)75-63(44)100(93)34-47(72-54(84)30-71-60(43)89)61(90)73-46(26-52(66)82)64(92)76-31-41(79)25-48(76)62(91)74-56(49(80)23-38)37(4)50(81)32-77/h7-8,27,35-38,41,43,46-48,50,56,67,75,77,79,81H,6,9-26,28-34,65H2,1-5H3,(H2,66,82)(H,68,83)(H,69,87)(H,70,88)(H,71,89)(H,72,84)(H,73,90)(H,74,91)(H,85,86)/b39-27-/t35-,36?,37-,38+,41+,43-,46-,47-,48-,50-,56-,100?/m0/s1
InChIKey	UIEUSTDVRVBSCD-HKTJWZGJSA-N
XLogP	-4.01
TPSA	516.29 Å²
H-Bond Donors	15
H-Bond Acceptors	24
Rotatable Bonds	34
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.68
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid (CID 157401354) is 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid 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](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSCCNC(=O)CCOCCOCCOCCOCCN/C=C(\N)CNC(=O)C(C)CC(=O)O)c(OC)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

The InChIKey is UIEUSTDVRVBSCD-HKTJWZGJSA-N. The full InChI is InChI=1S/C64H98N12O22S2/c1-6-35(2)43-24-40(78)29-70-59(88)38-22-44-42-7-8-51(94-5)45(33-99-20-11-68-53(83)9-12-95-14-16-97-18-19-98-17-15-96-13-10-67-27-39(65)28-69-58(87)36(3)21-55(85)86)57(42)75-63(44)100(93)34-47(72-54(84)30-71-60(43)89)61(90)73-46(26-52(66)82)64(92)76-31-41(79)25-48(76)62(91)74-56(49(80)23-38)37(4)50(81)32-77/h7-8,27,35-38,41,43,46-48,50,56,67,75,77,79,81H,6,9-26,28-34,65H2,1-5H3,(H2,66,82)(H,68,83)(H,69,87)(H,70,88)(H,71,89)(H,72,84)(H,73,90)(H,74,91)(H,85,86)/b39-27-/t35-,36?,37-,38+,41+,43-,46-,47-,48-,50-,56-,100?/m0/s1.

What are the key properties of 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[[(Z)-2-amino-3-[2-[2-[2-[2-[3-[2-[[(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]-8-hydroxy-22-methoxy-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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]prop-2-enyl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 157401354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).