(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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C70H99ClN14O21S — CID 176848173

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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 176848173) has the molecular formula C70H99ClN14O21S and a molecular weight of 1540.16 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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 176848173
• Molecular Formula: C70H99ClN14O21S
• Molecular Weight: 1540.16 g/mol
• Exact Mass: 1538.65
• 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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CN1C(=O)CCC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C70H99ClN14O21S/c1-38-14-11-18-51(103-8)70(101)35-50(104-68(100)82-70)39(2)60-69(4,106-60)52(34-58(92)84(6)48-32-42(30-38)33-49(102-7)59(48)71)105-65(98)40(3)83(5)55(89)25-29-107-37-54(88)79-45(17-13-28-77-67(74)99)62(94)80-46(63(95)81-47(64(96)97)31-41-19-21-43(86)22-20-41)15-9-10-26-75-61(93)44(16-12-27-76-66(72)73)78-53(87)36-85-56(90)23-24-57(85)91/h11,14,18-22,32-33,39-40,44-47,50-52,60,86,101H,9-10,12-13,15-17,23-31,34-37H2,1-8H3,(H,75,93)(H,78,87)(H,79,88)(H,80,94)(H,81,95)(H,82,100)(H,96,97)(H4,72,73,76)(H3,74,77,99)/b18-11+,38-14+/t39-,40+,44-,45+,46+,47+,50+,51-,52+,60+,69+,70+/m1/s1
• InChIKey: BASUAVCQKDURJF-DZOWJSLRSA-N
• XLogP: 0.55
• TPSA: 516.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.16
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 176848173) 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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CN1C(=O)CCC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is BASUAVCQKDURJF-DZOWJSLRSA-N. The full InChI is InChI=1S/C70H99ClN14O21S/c1-38-14-11-18-51(103-8)70(101)35-50(104-68(100)82-70)39(2)60-69(4,106-60)52(34-58(92)84(6)48-32-42(30-38)33-49(102-7)59(48)71)105-65(98)40(3)83(5)55(89)25-29-107-37-54(88)79-45(17-13-28-77-67(74)99)62(94)80-46(63(95)81-47(64(96)97)31-41-19-21-43(86)22-20-41)15-9-10-26-75-61(93)44(16-12-27-76-66(72)73)78-53(87)36-85-56(90)23-24-57(85)91/h11,14,18-22,32-33,39-40,44-47,50-52,60,86,101H,9-10,12-13,15-17,23-31,34-37H2,1-8H3,(H,75,93)(H,78,87)(H,79,88)(H,80,94)(H,81,95)(H,82,100)(H,96,97)(H4,72,73,76)(H3,74,77,99)/b18-11+,38-14+/t39-,40+,44-,45+,46+,47+,50+,51-,52+,60+,69+,70+/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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1540.16 g/mol, XLogP of 0.55, 35 rotatable bonds, 13 hydrogen bond donors, and 22 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-[[(2R)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 176848173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).