(2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium

C74H104ClN12O23SV- — CID 176848156

About (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium

(2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium (PubChem CID 176848156) has the molecular formula C74H104ClN12O23SV- and a molecular weight of 1648.17 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium
• PubChem CID: 176848156
• Molecular Formula: C74H104ClN12O23SV-
• Molecular Weight: 1648.17 g/mol
• Exact Mass: 1646.62
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium
• SMILES: COCCC(=O)NCCCC[C@H](NC(=O)CN1C(=O)[CH-]CC1=O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)CSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.[V]
• InChI: InChI=1S/C74H104ClN12O23S.V/c1-42-16-14-20-55(107-9)74(104)39-54(108-72(103)84-74)43(2)65-73(4,110-65)56(38-63(95)86(6)52-36-46(34-42)37-53(106-8)64(52)75)109-70(101)44(3)85(5)60(92)28-33-111-41-59(91)81-49(19-15-31-79-71(76)102)67(97)82-50(68(98)83-51(69(99)100)35-45-21-23-47(88)24-22-45)18-11-13-30-78-66(96)48(17-10-12-29-77-57(89)27-32-105-7)80-58(90)40-87-61(93)25-26-62(87)94;/h14,16,20-25,36-37,43-44,48-51,54-56,65,88,104H,10-13,15,17-19,26-35,38-41H2,1-9H3,(H,77,89)(H,78,96)(H,80,90)(H,81,91)(H,82,97)(H,83,98)(H,84,103)(H,99,100)(H3,76,79,102);/q-1;/b20-14+,42-16+;/t43-,44+,48+,49+,50+,51+,54+,55-,56+,65+,73+,74+;/m1./s1
• InChIKey: ZCPGGKVZXQRFRJ-JFVXEUCZSA-N
• XLogP: 1.63
• TPSA: 490.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1648.17
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium (CID 176848156) is (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium is COCCC(=O)NCCCC[C@H](NC(=O)CN1C(=O)[CH-]CC1=O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)CSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.[V].

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium?

The InChIKey is ZCPGGKVZXQRFRJ-JFVXEUCZSA-N. The full InChI is InChI=1S/C74H104ClN12O23S.V/c1-42-16-14-20-55(107-9)74(104)39-54(108-72(103)84-74)43(2)65-73(4,110-65)56(38-63(95)86(6)52-36-46(34-42)37-53(106-8)64(52)75)109-70(101)44(3)85(5)60(92)28-33-111-41-59(91)81-49(19-15-31-79-71(76)102)67(97)82-50(68(98)83-51(69(99)100)35-45-21-23-47(88)24-22-45)18-11-13-30-78-66(96)48(17-10-12-29-77-57(89)27-32-105-7)80-58(90)40-87-61(93)25-26-62(87)94;/h14,16,20-25,36-37,43-44,48-51,54-56,65,88,104H,10-13,15,17-19,26-35,38-41H2,1-9H3,(H,77,89)(H,78,96)(H,80,90)(H,81,91)(H,82,97)(H,83,98)(H,84,103)(H,99,100)(H3,76,79,102);/q-1;/b20-14+,42-16+;/t43-,44+,48+,49+,50+,51+,54+,55-,56+,65+,73+,74+;/m1./s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium?

(2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium has a molecular weight of 1648.17 g/mol, XLogP of 1.63, 39 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanylacetyl]amino]pentanoyl]amino]-6-[[(2S)-2-[[2-(2,5-dioxopyrrolidin-4-id-1-yl)acetyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;vanadium is sourced from PubChem (CID 176848156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).