(8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C51H71N9O12 — CID 145310979

IUPAC(8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCc1ccc(C(=O)N[C@@H](CCN[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
InChIInChI=1S/C51H71N9O12/c1-5-6-7-8-9-31-10-13-34(29(2)24-31)47(65)58-37(16-20-55-42-45(63)44(62)41(28-61)72-51(42)69)50(68)60(4)43-33-12-15-40(71-23-19-54)36(27-33)35-25-32(11-14-39(35)70-22-18-53)26-38(48(66)56-21-17-52)59-46(64)30(3)57-49(43)67/h10-15,24-25,27,30,37-38,41-45,51,55,61-63,69H,5-9,16,18-23,26,28,53-54H2,1-4H3,(H,56,66)(H,57,67)(H,58,65)(H,59,64)/t30-,37-,38-,41+,42+,43-,44+,45+,51-/m0/s1
InChIKeyUJWSSRYLECFALK-KMBKIWFHSA-N
MW1002.18 g/mol
LogP-0.28
Rot. Bonds22

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 145310979) has the molecular formula C51H71N9O12 and a molecular weight of 1002.18 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
PubChem CID145310979
Molecular FormulaC51H71N9O12
Molecular Weight1002.18 g/mol
Exact Mass1001.52
IUPAC Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCc1ccc(C(=O)N[C@@H](CCN[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
InChIInChI=1S/C51H71N9O12/c1-5-6-7-8-9-31-10-13-34(29(2)24-31)47(65)58-37(16-20-55-42-45(63)44(62)41(28-61)72-51(42)69)50(68)60(4)43-33-12-15-40(71-23-19-54)36(27-33)35-25-32(11-14-39(35)70-22-18-53)26-38(48(66)56-21-17-52)59-46(64)30(3)57-49(43)67/h10-15,24-25,27,30,37-38,41-45,51,55,61-63,69H,5-9,16,18-23,26,28,53-54H2,1-4H3,(H,56,66)(H,57,67)(H,58,65)(H,59,64)/t30-,37-,38-,41+,42+,43-,44+,45+,51-/m0/s1
InChIKeyUJWSSRYLECFALK-KMBKIWFHSA-N
XLogP-0.28
TPSA333.18 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.18
LogP ≤ 5-0.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 145310979) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCc1ccc(C(=O)N[C@@H](CCN[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.
What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The InChIKey is UJWSSRYLECFALK-KMBKIWFHSA-N. The full InChI is InChI=1S/C51H71N9O12/c1-5-6-7-8-9-31-10-13-34(29(2)24-31)47(65)58-37(16-20-55-42-45(63)44(62)41(28-61)72-51(42)69)50(68)60(4)43-33-12-15-40(71-23-19-54)36(27-33)35-25-32(11-14-39(35)70-22-18-53)26-38(48(66)56-21-17-52)59-46(64)30(3)57-49(43)67/h10-15,24-25,27,30,37-38,41-45,51,55,61-63,69H,5-9,16,18-23,26,28,53-54H2,1-4H3,(H,56,66)(H,57,67)(H,58,65)(H,59,64)/t30-,37-,38-,41+,42+,43-,44+,45+,51-/m0/s1.
What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 1002.18 g/mol, XLogP of -0.28, 22 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 145310979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).