2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid (PubChem CID 159774416) has the molecular formula C51H66N9O18PS and a molecular weight of 1156.17 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid.

Molecular Properties

Compound Name	2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
PubChem CID	159774416
Molecular Formula	C51H66N9O18PS
Molecular Weight	1156.17 g/mol
Exact Mass	1155.40
IUPAC Name	2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
SMILES	C#CC(=O)CC(NC(=O)C#C)C(=O)Nc1cc2c3c([nH]c2cc1OCOP(=O)(O)O)SC[C@@H]1NC(=O)CCC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC[C@@H](CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC1=O)C3
InChI	InChI=1S/C51H66N9O18PS/c1-7-25(5)45-38(63)11-12-42(66)54-36-23-80-50-31(30-17-33(40(18-32(30)57-50)77-24-78-79(74,75)76)55-47(70)34(15-28(61)9-3)53-41(65)10-4)13-27(20-52-21-43(67)58-45)14-39(64)46(26(6)8-2)59-49(72)37-16-29(62)22-60(37)51(73)35(19-44(68)69)56-48(36)71/h3-4,17-18,25-27,29,34-37,45-46,52,57,62H,7-8,11-16,19-24H2,1-2,5-6H3,(H,53,65)(H,54,66)(H,55,70)(H,56,71)(H,58,67)(H,59,72)(H,68,69)(H2,74,75,76)/t25-,26-,27+,29+,34?,35-,36-,37-,45-,46-/m0/s1
InChIKey	WRIFAJDZFHINJF-BJQXHTCFSA-N
XLogP	-1.09
TPSA	407.46 Å²
H-Bond Donors	12
H-Bond Acceptors	17
Rotatable Bonds	15
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.17
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid (CID 159774416) is 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid is C#CC(=O)CC(NC(=O)C#C)C(=O)Nc1cc2c3c([nH]c2cc1OCOP(=O)(O)O)SC[C@@H]1NC(=O)CCC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC[C@@H](CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC1=O)C3.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid?

The InChIKey is WRIFAJDZFHINJF-BJQXHTCFSA-N. The full InChI is InChI=1S/C51H66N9O18PS/c1-7-25(5)45-38(63)11-12-42(66)54-36-23-80-50-31(30-17-33(40(18-32(30)57-50)77-24-78-79(74,75)76)55-47(70)34(15-28(61)9-3)53-41(65)10-4)13-27(20-52-21-43(67)58-45)14-39(64)46(26(6)8-2)59-49(72)37-16-29(62)22-60(37)51(73)35(19-44(68)69)56-48(36)71/h3-4,17-18,25-27,29,34-37,45-46,52,57,62H,7-8,11-16,19-24H2,1-2,5-6H3,(H,53,65)(H,54,66)(H,55,70)(H,56,71)(H,58,67)(H,59,72)(H,68,69)(H2,74,75,76)/t25-,26-,27+,29+,34?,35-,36-,37-,45-,46-/m0/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid?

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid is sourced from PubChem (CID 159774416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).