(5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide

(5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide (PubChem CID 155546732) has the molecular formula C48H83N11O9S2 and a molecular weight of 1022.39 g/mol. Its IUPAC name is (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide.

Molecular Properties

Compound Name	(5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide
PubChem CID	155546732
Molecular Formula	C48H83N11O9S2
Molecular Weight	1022.39 g/mol
Exact Mass	1021.58
IUPAC Name	(5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSCc2ccc(cc2)CSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChI	InChI=1S/C48H83N11O9S2/c1-8-29(6)39(41(52)61)58-46(66)37(22-28(4)5)55-43(63)34(13-9-11-19-49)54-47(67)38-26-70-24-32-17-15-31(16-18-32)23-69-25-33(51)42(62)59-40(30(7)60)48(68)56-36(21-27(2)3)45(65)53-35(44(64)57-38)14-10-12-20-50/h15-18,27-30,33-40,60H,8-14,19-26,49-51H2,1-7H3,(H2,52,61)(H,53,65)(H,54,67)(H,55,63)(H,56,68)(H,57,64)(H,58,66)(H,59,62)/t29-,30+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey	BSWQETNJKGNTOU-KEYQCOPMSA-N
XLogP	0.15
TPSA	345.08 Å²
H-Bond Donors	12
H-Bond Acceptors	14
Rotatable Bonds	22
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.39
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide?

The IUPAC name of (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide (CID 155546732) is (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide.

What is the SMILES notation for (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide?

The canonical SMILES for (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSCc2ccc(cc2)CSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O.

What is the InChIKey of (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide?

The InChIKey is BSWQETNJKGNTOU-KEYQCOPMSA-N. The full InChI is InChI=1S/C48H83N11O9S2/c1-8-29(6)39(41(52)61)58-46(66)37(22-28(4)5)55-43(63)34(13-9-11-19-49)54-47(67)38-26-70-24-32-17-15-31(16-18-32)23-69-25-33(51)42(62)59-40(30(7)60)48(68)56-36(21-27(2)3)45(65)53-35(44(64)57-38)14-10-12-20-50/h15-18,27-30,33-40,60H,8-14,19-26,49-51H2,1-7H3,(H2,52,61)(H,53,65)(H,54,67)(H,55,63)(H,56,68)(H,57,64)(H,58,66)(H,59,62)/t29-,30+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide?

Where does this data come from?

All data for (5R,8S,11S,14S,17R)-17-amino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-8-(4-aminobutyl)-14-[(1R)-1-hydroxyethyl]-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.2.2]pentacosa-1(23),21,24-triene-5-carboxamide is sourced from PubChem (CID 155546732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).